2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide

C13H22N4O2S2 — CID 83003734

IUPAC2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCN1CCN(NS(=O)(=O)CCSc2ccc(N)cc2)CC1
InChIInChI=1S/C13H22N4O2S2/c1-16-6-8-17(9-7-16)15-21(18,19)11-10-20-13-4-2-12(14)3-5-13/h2-5,15H,6-11,14H2,1H3
InChIKeyADAVUIDHVNQNAO-UHFFFAOYSA-N
MW330.48 g/mol
LogP0.44
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide (PubChem CID 83003734) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
PubChem CID83003734
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCN1CCN(NS(=O)(=O)CCSc2ccc(N)cc2)CC1
InChIInChI=1S/C13H22N4O2S2/c1-16-6-8-17(9-7-16)15-21(18,19)11-10-20-13-4-2-12(14)3-5-13/h2-5,15H,6-11,14H2,1H3
InChIKeyADAVUIDHVNQNAO-UHFFFAOYSA-N
XLogP0.44
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
2-(4-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872802
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
CID 116645790
2-(methylamino)-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83026101
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
CID 104957681
4-amino-2,6-dimethyl-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83012679
4-methyl-N-(2-phenylsulfanylethyl)piperazin-1-amine
CID 83020816

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide (CID 83003734) is 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide is CN1CCN(NS(=O)(=O)CCSc2ccc(N)cc2)CC1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide?
The InChIKey is ADAVUIDHVNQNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-16-6-8-17(9-7-16)15-21(18,19)11-10-20-13-4-2-12(14)3-5-13/h2-5,15H,6-11,14H2,1H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide has a molecular weight of 330.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide is sourced from PubChem (CID 83003734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).